data_50766 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50766 _Entry.Title ; Backbone resonance assignments of LINE-1 retrotransposable element ORF1 protein N-terminal region. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-16 _Entry.Accession_date 2021-02-16 _Entry.Last_release_date 2021-02-16 _Entry.Original_release_date 2021-02-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Resonance assignments of LINE-1 retrotransposable element ORF1 protein residues 1 to 53' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Mandar Naik . T. . . 50766 2 Nicolas Fawzi . L. . . 50766 3 Gerwald Jogl . . . . 50766 4 John Sedivy . M. . . 50766 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50766 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 170 50766 '15N chemical shifts' 54 50766 '1H chemical shifts' 54 50766 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-06-03 2021-02-16 update BMRB 'update entry citation' 50766 1 . . 2021-03-03 2021-02-16 original author 'original release' 50766 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID SP Q9UN81 'LINE-1 retrotransposable element ORF1 protein' 50766 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50766 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33798566 _Citation.DOI 10.1016/j.bpj.2021.03.028 _Citation.Full_citation . _Citation.Title ; Phase separation of the LINE-1 ORF1 protein is mediated by the N-terminus and coiled-coil domain. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 120 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2181 _Citation.Page_last 2191 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jocelyn Newton J. C. . . 50766 1 2 Mandar Naik M. T. . . 50766 1 3 Grace Li G. Y. . . 50766 1 4 Eileen Murphy E. L. . . 50766 1 5 Nicolas Fawzi N. L. . . 50766 1 6 John Sedivy J. M. . . 50766 1 7 Gerwald Jogl G. . . . 50766 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Line -1, LLPS, NMR' 50766 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50766 _Assembly.ID 1 _Assembly.Name 'ORF1 1-53' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ORF1 1-53' 1 $entity_1 . . yes native no no . . . 50766 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'N-terminal fragment that interacts with coiled-coil region.' 50766 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50766 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGKKQNRKTGNSKTQSASPP PKERSSSPATEQSWMENDFD ELREEGFRRSNYSLEHHHHH H ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue 54 to 61 are non-native purification tag' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'ORF1 1-53' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q9UN81 . ORF1 . . . . . . . . . . . . . . 50766 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Nucleic acid-binding protein which is essential for retrotransposition of LINE-1 elements in the genome. Functions as a nucleic acid chaperone binding its own transcript and therefore preferentially mobilizing the transcript from which they are encoded. ; 50766 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50766 1 2 . GLY . 50766 1 3 . LYS . 50766 1 4 . LYS . 50766 1 5 . GLN . 50766 1 6 . ASN . 50766 1 7 . ARG . 50766 1 8 . LYS . 50766 1 9 . THR . 50766 1 10 . GLY . 50766 1 11 . ASN . 50766 1 12 . SER . 50766 1 13 . LYS . 50766 1 14 . THR . 50766 1 15 . GLN . 50766 1 16 . SER . 50766 1 17 . ALA . 50766 1 18 . SER . 50766 1 19 . PRO . 50766 1 20 . PRO . 50766 1 21 . PRO . 50766 1 22 . LYS . 50766 1 23 . GLU . 50766 1 24 . ARG . 50766 1 25 . SER . 50766 1 26 . SER . 50766 1 27 . SER . 50766 1 28 . PRO . 50766 1 29 . ALA . 50766 1 30 . THR . 50766 1 31 . GLU . 50766 1 32 . GLN . 50766 1 33 . SER . 50766 1 34 . TRP . 50766 1 35 . MET . 50766 1 36 . GLU . 50766 1 37 . ASN . 50766 1 38 . ASP . 50766 1 39 . PHE . 50766 1 40 . ASP . 50766 1 41 . GLU . 50766 1 42 . LEU . 50766 1 43 . ARG . 50766 1 44 . GLU . 50766 1 45 . GLU . 50766 1 46 . GLY . 50766 1 47 . PHE . 50766 1 48 . ARG . 50766 1 49 . ARG . 50766 1 50 . SER . 50766 1 51 . ASN . 50766 1 52 . TYR . 50766 1 53 . SER . 50766 1 54 . LEU . 50766 1 55 . GLU . 50766 1 56 . HIS . 50766 1 57 . HIS . 50766 1 58 . HIS . 50766 1 59 . HIS . 50766 1 60 . HIS . 50766 1 61 . HIS . 50766 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50766 1 . GLY 2 2 50766 1 . LYS 3 3 50766 1 . LYS 4 4 50766 1 . GLN 5 5 50766 1 . ASN 6 6 50766 1 . ARG 7 7 50766 1 . LYS 8 8 50766 1 . THR 9 9 50766 1 . GLY 10 10 50766 1 . ASN 11 11 50766 1 . SER 12 12 50766 1 . LYS 13 13 50766 1 . THR 14 14 50766 1 . GLN 15 15 50766 1 . SER 16 16 50766 1 . ALA 17 17 50766 1 . SER 18 18 50766 1 . PRO 19 19 50766 1 . PRO 20 20 50766 1 . PRO 21 21 50766 1 . LYS 22 22 50766 1 . GLU 23 23 50766 1 . ARG 24 24 50766 1 . SER 25 25 50766 1 . SER 26 26 50766 1 . SER 27 27 50766 1 . PRO 28 28 50766 1 . ALA 29 29 50766 1 . THR 30 30 50766 1 . GLU 31 31 50766 1 . GLN 32 32 50766 1 . SER 33 33 50766 1 . TRP 34 34 50766 1 . MET 35 35 50766 1 . GLU 36 36 50766 1 . ASN 37 37 50766 1 . ASP 38 38 50766 1 . PHE 39 39 50766 1 . ASP 40 40 50766 1 . GLU 41 41 50766 1 . LEU 42 42 50766 1 . ARG 43 43 50766 1 . GLU 44 44 50766 1 . GLU 45 45 50766 1 . GLY 46 46 50766 1 . PHE 47 47 50766 1 . ARG 48 48 50766 1 . ARG 49 49 50766 1 . SER 50 50 50766 1 . ASN 51 51 50766 1 . TYR 52 52 50766 1 . SER 53 53 50766 1 . LEU 54 54 50766 1 . GLU 55 55 50766 1 . HIS 56 56 50766 1 . HIS 57 57 50766 1 . HIS 58 58 50766 1 . HIS 59 59 50766 1 . HIS 60 60 50766 1 . HIS 61 61 50766 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50766 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50766 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50766 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pEt26 . . . 50766 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50766 _Sample.ID 1 _Sample.Name 'ORF1 1-53' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ORF1 1-53' '[U-99% 15N]' . . 1 $entity_1 . . 0.51 0.02 1.00 mM . . . . 50766 1 2 'ORF1 1-53' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.7 . . mM . . . . 50766 1 3 MES 'natural abundance' . . . . . . 20 . . mM . . . . 50766 1 4 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 50766 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50766 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50766 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pH 6' _Sample_condition_list.Details '20mM MES + 200mM NaCl + 1mM DTT + 5% D2O, pH 6' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 10 mM 50766 1 pH 6 0.1 pH 50766 1 pressure 1 . atm 50766 1 temperature 298 0.1 K 50766 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50766 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50766 1 processing . 50766 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50766 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.115 _Software.DOI . _Software.Details 'UCSF release' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50766 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50766 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50766 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50766 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50766 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50766 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50766 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50766 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50766 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name IUPAC _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50766 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50766 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50766 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50766 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'ORF1 1-53' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50766 1 2 '3D HNCA' . . . 50766 1 3 '3D HNCACB' . . . 50766 1 4 '3D HNCO' . . . 50766 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50766 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 LYS C C 13 176.813 0.00 . . . . . . . 3 LYS C . 50766 1 2 . 1 . 1 3 3 LYS CB C 13 30.202 0.00 . . . . . . . 3 LYS CB . 50766 1 3 . 1 . 1 4 4 LYS H H 1 8.478 0.00 . . . . . . . 4 LYS H . 50766 1 4 . 1 . 1 4 4 LYS C C 13 176.569 0.00 . . . . . . . 4 LYS C . 50766 1 5 . 1 . 1 4 4 LYS CA C 13 56.608 0.05 . . . . . . . 4 LYS CA . 50766 1 6 . 1 . 1 4 4 LYS CB C 13 33.002 0.09 . . . . . . . 4 LYS CB . 50766 1 7 . 1 . 1 4 4 LYS N N 15 121.954 0.01 . . . . . . . 4 LYS N . 50766 1 8 . 1 . 1 5 5 GLN H H 1 8.503 0.00 . . . . . . . 5 GLN H . 50766 1 9 . 1 . 1 5 5 GLN C C 13 175.602 0.00 . . . . . . . 5 GLN C . 50766 1 10 . 1 . 1 5 5 GLN CA C 13 55.739 0.01 . . . . . . . 5 GLN CA . 50766 1 11 . 1 . 1 5 5 GLN CB C 13 29.706 0.00 . . . . . . . 5 GLN CB . 50766 1 12 . 1 . 1 5 5 GLN N N 15 122.167 0.05 . . . . . . . 5 GLN N . 50766 1 13 . 1 . 1 6 6 ASN H H 1 8.564 0.00 . . . . . . . 6 ASN H . 50766 1 14 . 1 . 1 6 6 ASN C C 13 175.117 0.00 . . . . . . . 6 ASN C . 50766 1 15 . 1 . 1 6 6 ASN CA C 13 53.314 0.08 . . . . . . . 6 ASN CA . 50766 1 16 . 1 . 1 6 6 ASN CB C 13 39.010 0.01 . . . . . . . 6 ASN CB . 50766 1 17 . 1 . 1 6 6 ASN N N 15 121.026 0.01 . . . . . . . 6 ASN N . 50766 1 18 . 1 . 1 7 7 ARG H H 1 8.395 0.00 . . . . . . . 7 ARG H . 50766 1 19 . 1 . 1 7 7 ARG C C 13 176.276 0.00 . . . . . . . 7 ARG C . 50766 1 20 . 1 . 1 7 7 ARG CA C 13 56.214 0.03 . . . . . . . 7 ARG CA . 50766 1 21 . 1 . 1 7 7 ARG CB C 13 30.948 0.03 . . . . . . . 7 ARG CB . 50766 1 22 . 1 . 1 7 7 ARG N N 15 121.917 0.02 . . . . . . . 7 ARG N . 50766 1 23 . 1 . 1 8 8 LYS H H 1 8.500 0.00 . . . . . . . 8 LYS H . 50766 1 24 . 1 . 1 8 8 LYS C C 13 176.866 0.00 . . . . . . . 8 LYS C . 50766 1 25 . 1 . 1 8 8 LYS CA C 13 56.514 0.05 . . . . . . . 8 LYS CA . 50766 1 26 . 1 . 1 8 8 LYS CB C 13 32.956 0.00 . . . . . . . 8 LYS CB . 50766 1 27 . 1 . 1 8 8 LYS N N 15 123.098 0.04 . . . . . . . 8 LYS N . 50766 1 28 . 1 . 1 9 9 THR H H 1 8.201 0.00 . . . . . . . 9 THR H . 50766 1 29 . 1 . 1 9 9 THR C C 13 175.088 0.00 . . . . . . . 9 THR C . 50766 1 30 . 1 . 1 9 9 THR CA C 13 61.764 0.02 . . . . . . . 9 THR CA . 50766 1 31 . 1 . 1 9 9 THR CB C 13 70.049 0.01 . . . . . . . 9 THR CB . 50766 1 32 . 1 . 1 9 9 THR N N 15 115.035 0.01 . . . . . . . 9 THR N . 50766 1 33 . 1 . 1 10 10 GLY H H 1 8.436 0.00 . . . . . . . 10 GLY H . 50766 1 34 . 1 . 1 10 10 GLY C C 13 173.915 0.00 . . . . . . . 10 GLY C . 50766 1 35 . 1 . 1 10 10 GLY CA C 13 45.402 0.00 . . . . . . . 10 GLY CA . 50766 1 36 . 1 . 1 10 10 GLY N N 15 110.980 0.00 . . . . . . . 10 GLY N . 50766 1 37 . 1 . 1 11 11 ASN H H 1 8.407 0.00 . . . . . . . 11 ASN H . 50766 1 38 . 1 . 1 11 11 ASN C C 13 175.509 0.00 . . . . . . . 11 ASN C . 50766 1 39 . 1 . 1 11 11 ASN CA C 13 53.211 0.05 . . . . . . . 11 ASN CA . 50766 1 40 . 1 . 1 11 11 ASN CB C 13 39.194 0.02 . . . . . . . 11 ASN CB . 50766 1 41 . 1 . 1 11 11 ASN N N 15 118.981 0.02 . . . . . . . 11 ASN N . 50766 1 42 . 1 . 1 12 12 SER H H 1 8.406 0.00 . . . . . . . 12 SER H . 50766 1 43 . 1 . 1 12 12 SER C C 13 174.770 0.00 . . . . . . . 12 SER C . 50766 1 44 . 1 . 1 12 12 SER CA C 13 58.826 0.06 . . . . . . . 12 SER CA . 50766 1 45 . 1 . 1 12 12 SER CB C 13 63.793 0.01 . . . . . . . 12 SER CB . 50766 1 46 . 1 . 1 12 12 SER N N 15 116.649 0.03 . . . . . . . 12 SER N . 50766 1 47 . 1 . 1 13 13 LYS H H 1 8.457 0.00 . . . . . . . 13 LYS H . 50766 1 48 . 1 . 1 13 13 LYS C C 13 176.991 0.00 . . . . . . . 13 LYS C . 50766 1 49 . 1 . 1 13 13 LYS CA C 13 56.709 0.04 . . . . . . . 13 LYS CA . 50766 1 50 . 1 . 1 13 13 LYS CB C 13 32.939 0.01 . . . . . . . 13 LYS CB . 50766 1 51 . 1 . 1 13 13 LYS N N 15 123.182 0.02 . . . . . . . 13 LYS N . 50766 1 52 . 1 . 1 14 14 THR H H 1 8.145 0.00 . . . . . . . 14 THR H . 50766 1 53 . 1 . 1 14 14 THR C C 13 174.588 0.00 . . . . . . . 14 THR C . 50766 1 54 . 1 . 1 14 14 THR CA C 13 62.083 0.03 . . . . . . . 14 THR CA . 50766 1 55 . 1 . 1 14 14 THR CB C 13 69.788 0.01 . . . . . . . 14 THR CB . 50766 1 56 . 1 . 1 14 14 THR N N 15 115.022 0.01 . . . . . . . 14 THR N . 50766 1 57 . 1 . 1 15 15 GLN H H 1 8.418 0.00 . . . . . . . 15 GLN H . 50766 1 58 . 1 . 1 15 15 GLN C C 13 175.919 0.00 . . . . . . . 15 GLN C . 50766 1 59 . 1 . 1 15 15 GLN CA C 13 55.911 0.01 . . . . . . . 15 GLN CA . 50766 1 60 . 1 . 1 15 15 GLN CB C 13 29.678 0.04 . . . . . . . 15 GLN CB . 50766 1 61 . 1 . 1 15 15 GLN N N 15 123.044 0.02 . . . . . . . 15 GLN N . 50766 1 62 . 1 . 1 16 16 SER H H 1 8.391 0.00 . . . . . . . 16 SER H . 50766 1 63 . 1 . 1 16 16 SER C C 13 173.973 0.00 . . . . . . . 16 SER C . 50766 1 64 . 1 . 1 16 16 SER CA C 13 58.409 0.00 . . . . . . . 16 SER CA . 50766 1 65 . 1 . 1 16 16 SER CB C 13 63.940 0.01 . . . . . . . 16 SER CB . 50766 1 66 . 1 . 1 16 16 SER N N 15 117.557 0.01 . . . . . . . 16 SER N . 50766 1 67 . 1 . 1 17 17 ALA H H 1 8.401 0.00 . . . . . . . 17 ALA H . 50766 1 68 . 1 . 1 17 17 ALA C C 13 177.499 0.00 . . . . . . . 17 ALA C . 50766 1 69 . 1 . 1 17 17 ALA CA C 13 52.426 0.01 . . . . . . . 17 ALA CA . 50766 1 70 . 1 . 1 17 17 ALA CB C 13 19.498 0.03 . . . . . . . 17 ALA CB . 50766 1 71 . 1 . 1 17 17 ALA N N 15 126.134 0.02 . . . . . . . 17 ALA N . 50766 1 72 . 1 . 1 18 18 SER H H 1 8.318 0.00 . . . . . . . 18 SER H . 50766 1 73 . 1 . 1 18 18 SER CA C 13 56.491 0.01 . . . . . . . 18 SER CA . 50766 1 74 . 1 . 1 18 18 SER CB C 13 63.305 0.00 . . . . . . . 18 SER CB . 50766 1 75 . 1 . 1 18 18 SER N N 15 116.892 0.01 . . . . . . . 18 SER N . 50766 1 76 . 1 . 1 21 21 PRO C C 13 177.038 0.00 . . . . . . . 21 PRO C . 50766 1 77 . 1 . 1 21 21 PRO CA C 13 62.993 0.03 . . . . . . . 21 PRO CA . 50766 1 78 . 1 . 1 21 21 PRO CB C 13 32.198 0.00 . . . . . . . 21 PRO CB . 50766 1 79 . 1 . 1 22 22 LYS H H 1 8.415 0.00 . . . . . . . 22 LYS H . 50766 1 80 . 1 . 1 22 22 LYS C C 13 176.784 0.00 . . . . . . . 22 LYS C . 50766 1 81 . 1 . 1 22 22 LYS CA C 13 56.602 0.01 . . . . . . . 22 LYS CA . 50766 1 82 . 1 . 1 22 22 LYS CB C 13 33.138 0.00 . . . . . . . 22 LYS CB . 50766 1 83 . 1 . 1 22 22 LYS N N 15 121.576 0.02 . . . . . . . 22 LYS N . 50766 1 84 . 1 . 1 23 23 GLU H H 1 8.547 0.00 . . . . . . . 23 GLU H . 50766 1 85 . 1 . 1 23 23 GLU C C 13 176.426 0.00 . . . . . . . 23 GLU C . 50766 1 86 . 1 . 1 23 23 GLU CA C 13 56.456 0.04 . . . . . . . 23 GLU CA . 50766 1 87 . 1 . 1 23 23 GLU CB C 13 33.143 0.00 . . . . . . . 23 GLU CB . 50766 1 88 . 1 . 1 23 23 GLU N N 15 123.375 0.00 . . . . . . . 23 GLU N . 50766 1 89 . 1 . 1 24 24 ARG H H 1 8.443 0.00 . . . . . . . 24 ARG H . 50766 1 90 . 1 . 1 24 24 ARG C C 13 176.381 0.00 . . . . . . . 24 ARG C . 50766 1 91 . 1 . 1 24 24 ARG CA C 13 56.172 0.06 . . . . . . . 24 ARG CA . 50766 1 92 . 1 . 1 24 24 ARG CB C 13 30.826 0.03 . . . . . . . 24 ARG CB . 50766 1 93 . 1 . 1 24 24 ARG N N 15 122.452 0.01 . . . . . . . 24 ARG N . 50766 1 94 . 1 . 1 25 25 SER H H 1 8.435 0.00 . . . . . . . 25 SER H . 50766 1 95 . 1 . 1 25 25 SER C C 13 174.578 0.00 . . . . . . . 25 SER C . 50766 1 96 . 1 . 1 25 25 SER CA C 13 58.392 0.04 . . . . . . . 25 SER CA . 50766 1 97 . 1 . 1 25 25 SER CB C 13 63.953 0.01 . . . . . . . 25 SER CB . 50766 1 98 . 1 . 1 25 25 SER N N 15 117.288 0.02 . . . . . . . 25 SER N . 50766 1 99 . 1 . 1 26 26 SER H H 1 8.403 0.00 . . . . . . . 26 SER H . 50766 1 100 . 1 . 1 26 26 SER C C 13 174.169 0.00 . . . . . . . 26 SER C . 50766 1 101 . 1 . 1 26 26 SER CA C 13 58.334 0.04 . . . . . . . 26 SER CA . 50766 1 102 . 1 . 1 26 26 SER CB C 13 63.917 0.05 . . . . . . . 26 SER CB . 50766 1 103 . 1 . 1 26 26 SER N N 15 117.819 0.06 . . . . . . . 26 SER N . 50766 1 104 . 1 . 1 27 27 SER H H 1 8.333 0.00 . . . . . . . 27 SER H . 50766 1 105 . 1 . 1 27 27 SER CA C 13 56.508 0.03 . . . . . . . 27 SER CA . 50766 1 106 . 1 . 1 27 27 SER CB C 13 63.452 0.00 . . . . . . . 27 SER CB . 50766 1 107 . 1 . 1 27 27 SER N N 15 118.759 0.01 . . . . . . . 27 SER N . 50766 1 108 . 1 . 1 28 28 PRO C C 13 176.863 0.00 . . . . . . . 28 PRO C . 50766 1 109 . 1 . 1 28 28 PRO CA C 13 63.456 0.00 . . . . . . . 28 PRO CA . 50766 1 110 . 1 . 1 28 28 PRO CB C 13 32.061 0.00 . . . . . . . 28 PRO CB . 50766 1 111 . 1 . 1 29 29 ALA H H 1 8.420 0.00 . . . . . . . 29 ALA H . 50766 1 112 . 1 . 1 29 29 ALA C C 13 178.195 0.00 . . . . . . . 29 ALA C . 50766 1 113 . 1 . 1 29 29 ALA CA C 13 52.847 0.02 . . . . . . . 29 ALA CA . 50766 1 114 . 1 . 1 29 29 ALA CB C 13 19.139 0.00 . . . . . . . 29 ALA CB . 50766 1 115 . 1 . 1 29 29 ALA N N 15 123.913 0.01 . . . . . . . 29 ALA N . 50766 1 116 . 1 . 1 30 30 THR H H 1 8.046 0.00 . . . . . . . 30 THR H . 50766 1 117 . 1 . 1 30 30 THR C C 13 174.818 0.00 . . . . . . . 30 THR C . 50766 1 118 . 1 . 1 30 30 THR CA C 13 61.957 0.00 . . . . . . . 30 THR CA . 50766 1 119 . 1 . 1 30 30 THR CB C 13 69.936 0.06 . . . . . . . 30 THR CB . 50766 1 120 . 1 . 1 30 30 THR N N 15 112.453 0.01 . . . . . . . 30 THR N . 50766 1 121 . 1 . 1 31 31 GLU H H 1 8.345 0.00 . . . . . . . 31 GLU H . 50766 1 122 . 1 . 1 31 31 GLU C C 13 176.515 0.00 . . . . . . . 31 GLU C . 50766 1 123 . 1 . 1 31 31 GLU CA C 13 56.892 0.05 . . . . . . . 31 GLU CA . 50766 1 124 . 1 . 1 31 31 GLU CB C 13 30.117 0.07 . . . . . . . 31 GLU CB . 50766 1 125 . 1 . 1 31 31 GLU N N 15 122.876 0.01 . . . . . . . 31 GLU N . 50766 1 126 . 1 . 1 32 32 GLN H H 1 8.338 0.00 . . . . . . . 32 GLN H . 50766 1 127 . 1 . 1 32 32 GLN C C 13 176.190 0.00 . . . . . . . 32 GLN C . 50766 1 128 . 1 . 1 32 32 GLN CA C 13 55.955 0.03 . . . . . . . 32 GLN CA . 50766 1 129 . 1 . 1 32 32 GLN CB C 13 29.360 0.00 . . . . . . . 32 GLN CB . 50766 1 130 . 1 . 1 32 32 GLN N N 15 120.945 0.02 . . . . . . . 32 GLN N . 50766 1 131 . 1 . 1 33 33 SER H H 1 8.313 0.00 . . . . . . . 33 SER H . 50766 1 132 . 1 . 1 33 33 SER C C 13 174.479 0.00 . . . . . . . 33 SER C . 50766 1 133 . 1 . 1 33 33 SER CA C 13 58.949 0.05 . . . . . . . 33 SER CA . 50766 1 134 . 1 . 1 33 33 SER CB C 13 63.663 0.00 . . . . . . . 33 SER CB . 50766 1 135 . 1 . 1 33 33 SER N N 15 117.064 0.02 . . . . . . . 33 SER N . 50766 1 136 . 1 . 1 34 34 TRP H H 1 8.022 0.00 . . . . . . . 34 TRP H . 50766 1 137 . 1 . 1 34 34 TRP C C 13 176.157 0.00 . . . . . . . 34 TRP C . 50766 1 138 . 1 . 1 34 34 TRP CA C 13 57.443 0.03 . . . . . . . 34 TRP CA . 50766 1 139 . 1 . 1 34 34 TRP CB C 13 29.444 0.00 . . . . . . . 34 TRP CB . 50766 1 140 . 1 . 1 34 34 TRP N N 15 122.498 0.01 . . . . . . . 34 TRP N . 50766 1 141 . 1 . 1 35 35 MET H H 1 7.956 0.00 . . . . . . . 35 MET H . 50766 1 142 . 1 . 1 35 35 MET C C 13 175.919 0.00 . . . . . . . 35 MET C . 50766 1 143 . 1 . 1 35 35 MET CA C 13 55.669 0.04 . . . . . . . 35 MET CA . 50766 1 144 . 1 . 1 35 35 MET CB C 13 33.089 0.02 . . . . . . . 35 MET CB . 50766 1 145 . 1 . 1 35 35 MET N N 15 121.421 0.01 . . . . . . . 35 MET N . 50766 1 146 . 1 . 1 36 36 GLU H H 1 8.172 0.00 . . . . . . . 36 GLU H . 50766 1 147 . 1 . 1 36 36 GLU C C 13 176.192 0.00 . . . . . . . 36 GLU C . 50766 1 148 . 1 . 1 36 36 GLU CA C 13 56.888 0.07 . . . . . . . 36 GLU CA . 50766 1 149 . 1 . 1 36 36 GLU CB C 13 30.176 0.03 . . . . . . . 36 GLU CB . 50766 1 150 . 1 . 1 36 36 GLU N N 15 121.092 0.02 . . . . . . . 36 GLU N . 50766 1 151 . 1 . 1 37 37 ASN H H 1 8.314 0.00 . . . . . . . 37 ASN H . 50766 1 152 . 1 . 1 37 37 ASN C C 13 174.766 0.00 . . . . . . . 37 ASN C . 50766 1 153 . 1 . 1 37 37 ASN CA C 13 53.428 0.09 . . . . . . . 37 ASN CA . 50766 1 154 . 1 . 1 37 37 ASN CB C 13 39.371 0.00 . . . . . . . 37 ASN CB . 50766 1 155 . 1 . 1 37 37 ASN N N 15 118.796 0.02 . . . . . . . 37 ASN N . 50766 1 156 . 1 . 1 38 38 ASP H H 1 8.274 0.00 . . . . . . . 38 ASP H . 50766 1 157 . 1 . 1 38 38 ASP C C 13 175.977 0.00 . . . . . . . 38 ASP C . 50766 1 158 . 1 . 1 38 38 ASP CA C 13 54.431 0.03 . . . . . . . 38 ASP CA . 50766 1 159 . 1 . 1 38 38 ASP CB C 13 40.987 0.02 . . . . . . . 38 ASP CB . 50766 1 160 . 1 . 1 38 38 ASP N N 15 120.604 0.02 . . . . . . . 38 ASP N . 50766 1 161 . 1 . 1 39 39 PHE H H 1 8.096 0.00 . . . . . . . 39 PHE H . 50766 1 162 . 1 . 1 39 39 PHE C C 13 175.710 0.00 . . . . . . . 39 PHE C . 50766 1 163 . 1 . 1 39 39 PHE CA C 13 58.058 0.01 . . . . . . . 39 PHE CA . 50766 1 164 . 1 . 1 39 39 PHE CB C 13 39.533 0.05 . . . . . . . 39 PHE CB . 50766 1 165 . 1 . 1 39 39 PHE N N 15 120.069 0.01 . . . . . . . 39 PHE N . 50766 1 166 . 1 . 1 40 40 ASP H H 1 8.254 0.00 . . . . . . . 40 ASP H . 50766 1 167 . 1 . 1 40 40 ASP C C 13 176.446 0.00 . . . . . . . 40 ASP C . 50766 1 168 . 1 . 1 40 40 ASP CA C 13 54.777 0.04 . . . . . . . 40 ASP CA . 50766 1 169 . 1 . 1 40 40 ASP CB C 13 41.329 0.02 . . . . . . . 40 ASP CB . 50766 1 170 . 1 . 1 40 40 ASP N N 15 122.158 0.00 . . . . . . . 40 ASP N . 50766 1 171 . 1 . 1 41 41 GLU H H 1 8.375 0.00 . . . . . . . 41 GLU H . 50766 1 172 . 1 . 1 41 41 GLU C C 13 176.796 0.00 . . . . . . . 41 GLU C . 50766 1 173 . 1 . 1 41 41 GLU CA C 13 57.403 0.01 . . . . . . . 41 GLU CA . 50766 1 174 . 1 . 1 41 41 GLU CB C 13 30.132 0.02 . . . . . . . 41 GLU CB . 50766 1 175 . 1 . 1 41 41 GLU N N 15 121.511 0.04 . . . . . . . 41 GLU N . 50766 1 176 . 1 . 1 42 42 LEU H H 1 8.181 0.00 . . . . . . . 42 LEU H . 50766 1 177 . 1 . 1 42 42 LEU C C 13 177.815 0.00 . . . . . . . 42 LEU C . 50766 1 178 . 1 . 1 42 42 LEU CA C 13 55.655 0.06 . . . . . . . 42 LEU CA . 50766 1 179 . 1 . 1 42 42 LEU CB C 13 41.805 0.01 . . . . . . . 42 LEU CB . 50766 1 180 . 1 . 1 42 42 LEU N N 15 121.289 0.04 . . . . . . . 42 LEU N . 50766 1 181 . 1 . 1 43 43 ARG H H 1 8.042 0.00 . . . . . . . 43 ARG H . 50766 1 182 . 1 . 1 43 43 ARG C C 13 176.712 0.00 . . . . . . . 43 ARG C . 50766 1 183 . 1 . 1 43 43 ARG CA C 13 56.558 0.02 . . . . . . . 43 ARG CA . 50766 1 184 . 1 . 1 43 43 ARG CB C 13 30.771 0.01 . . . . . . . 43 ARG CB . 50766 1 185 . 1 . 1 43 43 ARG N N 15 121.287 0.01 . . . . . . . 43 ARG N . 50766 1 186 . 1 . 1 44 44 GLU H H 1 8.378 0.00 . . . . . . . 44 GLU H . 50766 1 187 . 1 . 1 44 44 GLU C C 13 176.940 0.00 . . . . . . . 44 GLU C . 50766 1 188 . 1 . 1 44 44 GLU CA C 13 57.087 0.02 . . . . . . . 44 GLU CA . 50766 1 189 . 1 . 1 44 44 GLU CB C 13 30.160 0.00 . . . . . . . 44 GLU CB . 50766 1 190 . 1 . 1 44 44 GLU N N 15 121.295 0.04 . . . . . . . 44 GLU N . 50766 1 191 . 1 . 1 45 45 GLU H H 1 8.480 0.00 . . . . . . . 45 GLU H . 50766 1 192 . 1 . 1 45 45 GLU C C 13 177.392 0.00 . . . . . . . 45 GLU C . 50766 1 193 . 1 . 1 45 45 GLU CA C 13 57.482 0.05 . . . . . . . 45 GLU CA . 50766 1 194 . 1 . 1 45 45 GLU CB C 13 30.011 0.01 . . . . . . . 45 GLU CB . 50766 1 195 . 1 . 1 45 45 GLU N N 15 121.478 0.07 . . . . . . . 45 GLU N . 50766 1 196 . 1 . 1 46 46 GLY H H 1 8.380 0.00 . . . . . . . 46 GLY H . 50766 1 197 . 1 . 1 46 46 GLY C C 13 174.478 0.00 . . . . . . . 46 GLY C . 50766 1 198 . 1 . 1 46 46 GLY CA C 13 45.738 0.02 . . . . . . . 46 GLY CA . 50766 1 199 . 1 . 1 46 46 GLY N N 15 109.112 0.01 . . . . . . . 46 GLY N . 50766 1 200 . 1 . 1 47 47 PHE H H 1 7.992 0.00 . . . . . . . 47 PHE H . 50766 1 201 . 1 . 1 47 47 PHE C C 13 176.000 0.00 . . . . . . . 47 PHE C . 50766 1 202 . 1 . 1 47 47 PHE CA C 13 58.276 0.02 . . . . . . . 47 PHE CA . 50766 1 203 . 1 . 1 47 47 PHE CB C 13 39.422 0.02 . . . . . . . 47 PHE CB . 50766 1 204 . 1 . 1 47 47 PHE N N 15 120.023 0.00 . . . . . . . 47 PHE N . 50766 1 205 . 1 . 1 48 48 ARG H H 1 8.138 0.00 . . . . . . . 48 ARG H . 50766 1 206 . 1 . 1 48 48 ARG C C 13 176.296 0.00 . . . . . . . 48 ARG C . 50766 1 207 . 1 . 1 48 48 ARG CA C 13 56.453 0.03 . . . . . . . 48 ARG CA . 50766 1 208 . 1 . 1 48 48 ARG CB C 13 30.752 0.01 . . . . . . . 48 ARG CB . 50766 1 209 . 1 . 1 48 48 ARG N N 15 122.187 0.00 . . . . . . . 48 ARG N . 50766 1 210 . 1 . 1 49 49 ARG H H 1 8.283 0.00 . . . . . . . 49 ARG H . 50766 1 211 . 1 . 1 49 49 ARG C C 13 176.634 0.00 . . . . . . . 49 ARG C . 50766 1 212 . 1 . 1 49 49 ARG CA C 13 56.516 0.01 . . . . . . . 49 ARG CA . 50766 1 213 . 1 . 1 49 49 ARG CB C 13 30.788 0.01 . . . . . . . 49 ARG CB . 50766 1 214 . 1 . 1 49 49 ARG N N 15 121.765 0.01 . . . . . . . 49 ARG N . 50766 1 215 . 1 . 1 50 50 SER H H 1 8.335 0.00 . . . . . . . 50 SER H . 50766 1 216 . 1 . 1 50 50 SER C C 13 174.389 0.00 . . . . . . . 50 SER C . 50766 1 217 . 1 . 1 50 50 SER CA C 13 58.772 0.07 . . . . . . . 50 SER CA . 50766 1 218 . 1 . 1 50 50 SER CB C 13 63.785 0.01 . . . . . . . 50 SER CB . 50766 1 219 . 1 . 1 50 50 SER N N 15 116.461 0.05 . . . . . . . 50 SER N . 50766 1 220 . 1 . 1 51 51 ASN H H 1 8.396 0.00 . . . . . . . 51 ASN H . 50766 1 221 . 1 . 1 51 51 ASN C C 13 175.110 0.00 . . . . . . . 51 ASN C . 50766 1 222 . 1 . 1 51 51 ASN CA C 13 53.607 0.07 . . . . . . . 51 ASN CA . 50766 1 223 . 1 . 1 51 51 ASN CB C 13 38.655 0.02 . . . . . . . 51 ASN CB . 50766 1 224 . 1 . 1 51 51 ASN N N 15 120.234 0.01 . . . . . . . 51 ASN N . 50766 1 225 . 1 . 1 52 52 TYR H H 1 8.111 0.00 . . . . . . . 52 TYR H . 50766 1 226 . 1 . 1 52 52 TYR C C 13 176.093 0.00 . . . . . . . 52 TYR C . 50766 1 227 . 1 . 1 52 52 TYR CA C 13 58.680 0.03 . . . . . . . 52 TYR CA . 50766 1 228 . 1 . 1 52 52 TYR CB C 13 38.763 0.01 . . . . . . . 52 TYR CB . 50766 1 229 . 1 . 1 52 52 TYR N N 15 120.657 0.01 . . . . . . . 52 TYR N . 50766 1 230 . 1 . 1 53 53 SER H H 1 8.203 0.00 . . . . . . . 53 SER H . 50766 1 231 . 1 . 1 53 53 SER C C 13 174.726 0.00 . . . . . . . 53 SER C . 50766 1 232 . 1 . 1 53 53 SER CA C 13 58.724 0.06 . . . . . . . 53 SER CA . 50766 1 233 . 1 . 1 53 53 SER CB C 13 63.752 0.01 . . . . . . . 53 SER CB . 50766 1 234 . 1 . 1 53 53 SER N N 15 116.941 0.01 . . . . . . . 53 SER N . 50766 1 235 . 1 . 1 54 54 LEU H H 1 8.157 0.00 . . . . . . . 54 LEU H . 50766 1 236 . 1 . 1 54 54 LEU C C 13 177.646 0.00 . . . . . . . 54 LEU C . 50766 1 237 . 1 . 1 54 54 LEU CA C 13 55.814 0.04 . . . . . . . 54 LEU CA . 50766 1 238 . 1 . 1 54 54 LEU CB C 13 42.231 0.01 . . . . . . . 54 LEU CB . 50766 1 239 . 1 . 1 54 54 LEU N N 15 123.724 0.01 . . . . . . . 54 LEU N . 50766 1 240 . 1 . 1 55 55 GLU H H 1 8.183 0.00 . . . . . . . 55 GLU H . 50766 1 241 . 1 . 1 55 55 GLU C C 13 176.412 0.00 . . . . . . . 55 GLU C . 50766 1 242 . 1 . 1 55 55 GLU CA C 13 56.904 0.02 . . . . . . . 55 GLU CA . 50766 1 243 . 1 . 1 55 55 GLU CB C 13 30.130 0.04 . . . . . . . 55 GLU CB . 50766 1 244 . 1 . 1 55 55 GLU N N 15 119.921 0.03 . . . . . . . 55 GLU N . 50766 1 245 . 1 . 1 56 56 HIS H H 1 8.193 0.00 . . . . . . . 56 HIS H . 50766 1 246 . 1 . 1 56 56 HIS CA C 13 55.943 0.00 . . . . . . . 56 HIS CA . 50766 1 247 . 1 . 1 56 56 HIS CB C 13 29.859 0.00 . . . . . . . 56 HIS CB . 50766 1 248 . 1 . 1 56 56 HIS N N 15 118.878 0.04 . . . . . . . 56 HIS N . 50766 1 249 . 1 . 1 60 60 HIS C C 13 173.868 0.00 . . . . . . . 60 HIS C . 50766 1 250 . 1 . 1 60 60 HIS CA C 13 55.882 0.05 . . . . . . . 60 HIS CA . 50766 1 251 . 1 . 1 61 61 HIS H H 1 8.222 0.00 . . . . . . . 61 HIS H . 50766 1 252 . 1 . 1 61 61 HIS CA C 13 57.252 0.01 . . . . . . . 61 HIS CA . 50766 1 253 . 1 . 1 61 61 HIS CB C 13 30.111 0.00 . . . . . . . 61 HIS CB . 50766 1 254 . 1 . 1 61 61 HIS N N 15 125.380 0.01 . . . . . . . 61 HIS N . 50766 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50766 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'ORF1 1-53' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; These are the degenerate peaks most likely due to proline cis/trans isomerization. The assignments in this saveframe are for the minor population. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50766 2 2 '3D HNCA' . . . 50766 2 3 '3D HNCACB' . . . 50766 2 4 '3D HNCO' . . . 50766 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50766 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 16 16 SER C C 13 174.093 0.00 . . . . . . . 16 SER C . 50766 2 2 . 1 . 1 16 16 SER CA C 13 58.267 0.00 . . . . . . . 16 SER CA . 50766 2 3 . 1 . 1 16 16 SER CB C 13 64.178 0.00 . . . . . . . 16 SER CB . 50766 2 4 . 1 . 1 17 17 ALA H H 1 8.340 0.00 . . . . . . . 17 ALA H . 50766 2 5 . 1 . 1 17 17 ALA C C 13 176.461 0.00 . . . . . . . 17 ALA C . 50766 2 6 . 1 . 1 17 17 ALA CA C 13 52.510 0.03 . . . . . . . 17 ALA CA . 50766 2 7 . 1 . 1 17 17 ALA CB C 13 19.662 0.01 . . . . . . . 17 ALA CB . 50766 2 8 . 1 . 1 17 17 ALA N N 15 126.198 0.02 . . . . . . . 17 ALA N . 50766 2 9 . 1 . 1 18 18 SER H H 1 8.059 0.00 . . . . . . . 18 SER H . 50766 2 10 . 1 . 1 18 18 SER CA C 13 55.090 0.01 . . . . . . . 18 SER CA . 50766 2 11 . 1 . 1 18 18 SER CB C 13 64.591 0.00 . . . . . . . 18 SER CB . 50766 2 12 . 1 . 1 18 18 SER N N 15 114.865 0.01 . . . . . . . 18 SER N . 50766 2 13 . 1 . 1 28 28 PRO C C 13 176.072 0.00 . . . . . . . 28 PRO C . 50766 2 14 . 1 . 1 28 28 PRO CA C 13 62.917 0.00 . . . . . . . 28 PRO CA . 50766 2 15 . 1 . 1 28 28 PRO CB C 13 34.422 0.00 . . . . . . . 28 PRO CB . 50766 2 16 . 1 . 1 29 29 ALA H H 1 8.669 0.00 . . . . . . . 29 ALA H . 50766 2 17 . 1 . 1 29 29 ALA C C 13 178.025 0.00 . . . . . . . 29 ALA C . 50766 2 18 . 1 . 1 29 29 ALA CA C 13 52.895 0.02 . . . . . . . 29 ALA CA . 50766 2 19 . 1 . 1 29 29 ALA CB C 13 19.184 0.00 . . . . . . . 29 ALA CB . 50766 2 20 . 1 . 1 29 29 ALA N N 15 125.487 0.02 . . . . . . . 29 ALA N . 50766 2 21 . 1 . 1 30 30 THR H H 1 8.177 0.00 . . . . . . . 30 THR H . 50766 2 22 . 1 . 1 30 30 THR CA C 13 61.745 0.00 . . . . . . . 30 THR CA . 50766 2 23 . 1 . 1 30 30 THR CB C 13 70.125 0.00 . . . . . . . 30 THR CB . 50766 2 24 . 1 . 1 30 30 THR N N 15 113.376 0.01 . . . . . . . 30 THR N . 50766 2 stop_ save_